logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03724863

 MMsINC code: MMs03057605
Type: Ionized
Formula: C19H19Cl2N2S+
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1sc2c(c1)cccc2
InChI:   InChI=1/C19H18Cl2N2S/c20-14-5-6-15(16(21)12-14)19(23-9-7-22-8-10-23)18-11-13-3-1-2-4-17(13)24-18/h1-6,11-12,19,22H,7-10H2/p+1/t19-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=74.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.347 g/mol  logS: -6.03755  SlogP: 3.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177638  Sterimol/B1: 4.5353  Sterimol/B2: 4.55365  Sterimol/B3: 5.42251
  Sterimol/B4: 8.35664  Sterimol/L: 14.4538 
 
 Surface and Volume Properties
  Accessible surface: 597.674  Positive charged surface: 320.906  Negative charged surface: 271.246  Volume: 345.125
  Hydrophobic surface: 557.017  Hydrophilic surface: 40.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03057604
PUBCHEM-ZINC03724863